The Structure and Crystallizing Process of NiAu Alloy: A Molecular Dynamics Simulation Method

• Published in: Journal of composites science Vol. 5; no. 1; p. 18
• Main Authors: Nguyen Trong, Dung, Cao Long, Van, Ţălu, Ştefan
• Format: Journal Article
• Language: English
• Published: Basel MDPI AG 01.01.2021
• Subjects: Alloys; annealing time; Atomic properties; Crystal structure; Crystallinity; Crystallization; crystallize process; Distribution functions; Dynamic structural analysis; Heating rate; Linear functions; Molecular dynamics; NiAu alloy; Particle size; Phase transitions; Radial distribution; Research methodology; Simulation; structure
• ISSN: 2504-477X; 2504-477X
• DOI: 10.3390/jcs5010018

This paper studies the influence of factors such as heating rate, atomic number, temperature, and annealing time on the structure and the crystallization process of NiAu alloy. Increasing the heating rate leads to the moving process from the crystalline state to the amorphous state; increasing the temperature (T) also leads to a changing process into the liquid state; when the atomic number (N), and t increase, it leads to an increased crystalline process. As a result, the dependence between size (l) and atomic number (N), the total energy of the system (Etot) with N as l~N−1/3, and −Etot always creates a linear function of N, glass temperature (Tg) of the NiAu alloy, which is Tg = 600 K. During the study, the number of the structural units was determined by the Common Neighborhood Analysis (CNA) method, radial distribution function (RDF), size (l), and Etot. The result shows that the influencing factors to the structure of NiAu alloy are considerable.